The pharmaceutical industry is currently facing a high clinical attrition rate. In order to prevent the late-stage clinical failure, many investigations on compound quality and druglikeness of compounds have been carried out. It has been widely accepted that molecular size and lipophilicity plays an important role in compound quality. Many attempts have been done to find out other factors which...

The 5-HT7 receptor binding affinities of the oxindole derivatives have been quantitatively analyzed in terms of Dragon descriptors. The derived QSAR models have provided rationales to explain the binding affinity of titled compounds. In order to improve the 5-HT7 receptor binding affinity of a compound higher value of molecular topology and symmetry accounting parameter path/walk 2Randic shape ...

Based on large-scale data for the yeast Saccharomyces cerevisiae (protein and mRNA abundance, translational status, transcript length), we investigate the relation of transcription, translation, and protein turnover on a genome-wide scale. We elucidate variations between different spatial cell compartments and functional modules by comparing protein-to-mRNA ratios, translational activity, and a...

A common method to determine the order of minimal realization of a continuous linear time invariant descriptor system is to decompose it into slow and fast subsystems using the Weierstrass canonical form. The Weierstrass decomposition should be avoided because it is generally an ill-conditioned problem that requires many complex calculations especially for high-dimensional systems. The present ...

where n is the number of vertices of the graph G, and λ1,λ2, . . .,λn are its eigenvalues [1, 4, 5]. Two elementary properties of the graph energy are E(G1 ∪G2) = E(G1) + E(G2) for G1 ∪G2 being the graph consisting of two disconnected components G1 and G2, and E(G∪K1) = E(G), where K1 is the graph with a single vertex. Motivated by the success of the graph-energy concept, and in order to extend...

The concept of molecular quantum similarity is a rather subjective notion which depends on the definition of a molecular descriptor. Recently, a new definition of quantum similarity has been proposed based on the concept of quasi-distribution functions [1]. This novel approach exploits the Wigner formulation of quantum mechanics which belongs to the class of phase-space formalisms and has been ...

The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors. The resulting dendrogram was compared with those of another kind of fingerprint or descriptor. The dendrogram result produced by corralled intensity of...

The usefulness and utility of QSAR modeling depends heavily on the ability to estimate the values of molecular descriptors relevant to the endpoints of interest followed by an optimized selection of descriptors to form the best QSAR models from a representative set of the endpoints of interest. The performance of a QSAR model is directly related to its molecular descriptors. QSAR modeling, spec...